tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate

C13H25NO4 — CID 70848392

IUPACtert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(O)CO[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-7-6-10(8-14)17-9-13(4,5)16/h10,16H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyIISZXAGAVQZAIZ-SNVBAGLBSA-N
MW259.35 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate (PubChem CID 70848392) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
PubChem CID70848392
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(O)CO[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-7-6-10(8-14)17-9-13(4,5)16/h10,16H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyIISZXAGAVQZAIZ-SNVBAGLBSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S,4S)-3-fluoro-4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 156538686
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate (CID 70848392) is tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate is CC(C)(O)CO[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate?
The InChIKey is IISZXAGAVQZAIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-7-6-10(8-14)17-9-13(4,5)16/h10,16H,6-9H2,1-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70848392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).